methyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate

C22H19BrFN3O3S — CID 133155738

IUPACmethyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
SMILESCOC(=O)CCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(Br)cc2F)o1
InChIInChI=1S/C22H19BrFN3O3S/c1-29-19(28)9-11-27-21(20(26-22(27)31)16-4-2-3-10-25-16)18-8-7-17(30-18)14-6-5-13(23)12-15(14)24/h2-8,10,12,20-21H,9,11H2,1H3,(H,26,31)
InChIKeyYEWIUJZYBDFHQZ-UHFFFAOYSA-N
MW504.38 g/mol
LogP4.78
Rot. Bonds6

About methyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate

methyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate (PubChem CID 133155738) has the molecular formula C22H19BrFN3O3S and a molecular weight of 504.38 g/mol. Its IUPAC name is methyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
PubChem CID133155738
Molecular FormulaC22H19BrFN3O3S
Molecular Weight504.38 g/mol
Exact Mass503.03
IUPAC Namemethyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
SMILESCOC(=O)CCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(Br)cc2F)o1
InChIInChI=1S/C22H19BrFN3O3S/c1-29-19(28)9-11-27-21(20(26-22(27)31)16-4-2-3-10-25-16)18-8-7-17(30-18)14-6-5-13(23)12-15(14)24/h2-8,10,12,20-21H,9,11H2,1H3,(H,26,31)
InChIKeyYEWIUJZYBDFHQZ-UHFFFAOYSA-N
XLogP4.78
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133181999
3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 133209719
3-[(4R,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
CID 100678519
3-[(4R,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100732074
methyl 3-[5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155599
methyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155902
methyl 4-[5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155891
methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155763
N-[4-[(4R,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100558649
3-[(4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 100692876
N-[4-[(4S,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100620552
3-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100685823

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?
The IUPAC name of methyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate (CID 133155738) is methyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate is COC(=O)CCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(Br)cc2F)o1.
What is the InChIKey of methyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?
The InChIKey is YEWIUJZYBDFHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3O3S/c1-29-19(28)9-11-27-21(20(26-22(27)31)16-4-2-3-10-25-16)18-8-7-17(30-18)14-6-5-13(23)12-15(14)24/h2-8,10,12,20-21H,9,11H2,1H3,(H,26,31).
What are the key properties of methyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?
methyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate has a molecular weight of 504.38 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate is sourced from PubChem (CID 133155738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).